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Calculated structures and energies of molecular crystals using dispersion corrected density functionals

Curtin University
Andrew Rohl (Aggregated by) Damien Carter (Aggregated by) Paolo Raiteri (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/4ED6B979EBFD5&rft.title=Calculated structures and energies of molecular crystals using dispersion corrected density functionals&rft.identifier=10.4225/06/4ED6B979EBFD5&rft.publisher=Curtin University&rft.description=Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO  calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets.&rft.creator=Carter, Damien J &rft.creator=Rohl, Andrew L &rft.date=2014&rft.relation=http://dx.doi.org/10.1021/ct500335b&rft_rights=CC BY 3.0 AU http://creativecommons.org/licenses/by/3.0/au/deed.en&rft_subject=Theoretical and Computational Chemistry Not Elsewhere Classified&rft_subject=Chemical Sciences&rft_subject=Theoretical and Computational Chemistry&rft_place=Bentley, Western Australia&rft.type=dataset&rft.language=English ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/4ED6B979EBFD5&rft.title=Calculated structures and energies of molecular crystals using dispersion corrected density functionals&rft.identifier=10.4225/06/4ED6B979EBFD5&rft.publisher=Curtin University&rft.description=Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO  calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets.&rft.creator=Carter, Damien J &rft.creator=Rohl, Andrew L &rft.date=2014&rft.relation=http://dx.doi.org/10.1021/ct500335b&rft_rights=CC BY 3.0 AU http://creativecommons.org/licenses/by/3.0/au/deed.en&rft_subject=Theoretical and Computational Chemistry Not Elsewhere Classified&rft_subject=Chemical Sciences&rft_subject=Theoretical and Computational Chemistry&rft_place=Bentley, Western Australia&rft.type=dataset&rft.language=English Go to Data Provider

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Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO  calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets.

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